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MMsINC code: MMs02579170

Type: Neutral
Formula: C₂₅H₂₁NO₅

SMILES:

O1c2c(cc(OCC)cc2)/C(=N\c2ccc(cc2)C(O)=O)/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C25H21NO5/c1-3-30-20-12-13-23-21(14-20)22(26-18-8-4-17(5-9-18)25(27)28)15-24(31-23)16-6-10-19(29-2)11-7-16/h4-15H,3H2,1-2H3,(H,27,28)/b26-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.331 kcal/mol

Physical Properties
Molecular Weight: 415.445 g/mol	logS: -6.86449	SlogP: 5.3464	Reactive groups: 0

Topological Properties
Globularity: 0.0185551	Sterimol/B1: 2.91899	Sterimol/B2: 3.03769	Sterimol/B3: 7.03406
Sterimol/B4: 7.3271	Sterimol/L: 19.2726

Surface and Volume Properties
Accessible surface: 709.445	Positive charged surface: 446.492	Negative charged surface: 262.952	Volume: 390.75
Hydrophobic surface: 559.38	Hydrophilic surface: 150.065

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02579171
OTAVA-ZINC01993084